2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid

C26H38O5S — CID 101297030

IUPAC2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)O)cc1O
InChIInChI=1S/C26H38O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-19-20-23(21-24(22)27)31-25-17-14-15-18-26(25)32(28,29)30/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30)
InChIKeyZVMYPXLOIZQEQA-UHFFFAOYSA-N
MW462.65 g/mol
LogP7.67
Rot. Bonds16

About 2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid

2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid (PubChem CID 101297030) has the molecular formula C26H38O5S and a molecular weight of 462.65 g/mol. Its IUPAC name is 2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid
PubChem CID101297030
Molecular FormulaC26H38O5S
Molecular Weight462.65 g/mol
Exact Mass462.24
IUPAC Name2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)O)cc1O
InChIInChI=1S/C26H38O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-19-20-23(21-24(22)27)31-25-17-14-15-18-26(25)32(28,29)30/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30)
InChIKeyZVMYPXLOIZQEQA-UHFFFAOYSA-N
XLogP7.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
CID 101292143
2-heptyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291770
sodium 2-hexyl-5-(2-sulfophenoxy)phenolate
CID 101291519
2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
CID 101297014
2-hydroxy-4-(2-undecylphenoxy)benzenesulfonic acid
CID 101295576
sodium 2-heptyl-4-(2-sulfophenoxy)phenolate
CID 101291911
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295102
potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate
CID 101297124
sodium 4-hexyl-3-(2-sulfophenoxy)phenolate
CID 101291531
2-(4-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295108
2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
CID 101291180

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid?
The IUPAC name of 2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid (CID 101297030) is 2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid?
The canonical SMILES for 2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid is CCCCCCCCCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)O)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid?
The InChIKey is ZVMYPXLOIZQEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-19-20-23(21-24(22)27)31-25-17-14-15-18-26(25)32(28,29)30/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30).
What are the key properties of 2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid?
2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid has a molecular weight of 462.65 g/mol, XLogP of 7.67, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101297030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).